(2S)-1-chloropyrrolidine-2-carboxylic acid

C5H8ClNO2 — CID 25009763

IUPAC(2S)-1-chloropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cl
InChIInChI=1S/C5H8ClNO2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3H2,(H,8,9)/t4-/m0/s1
InChIKeyOBRKOYNVXRUADL-BYPYZUCNSA-N
MW149.58 g/mol
LogP0.69
Rot. Bonds1

About (2S)-1-chloropyrrolidine-2-carboxylic acid

(2S)-1-chloropyrrolidine-2-carboxylic acid (PubChem CID 25009763) has the molecular formula C5H8ClNO2 and a molecular weight of 149.58 g/mol. Its IUPAC name is (2S)-1-chloropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-chloropyrrolidine-2-carboxylic acid
PubChem CID25009763
Molecular FormulaC5H8ClNO2
Molecular Weight149.58 g/mol
Exact Mass149.02
IUPAC Name(2S)-1-chloropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cl
InChIInChI=1S/C5H8ClNO2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3H2,(H,8,9)/t4-/m0/s1
InChIKeyOBRKOYNVXRUADL-BYPYZUCNSA-N
XLogP0.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-chloropyrrolidine-2-carboxylic acid (CID 25009763) is (2S)-1-chloropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-chloropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-chloropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cl.
What is the InChIKey of (2S)-1-chloropyrrolidine-2-carboxylic acid?
The InChIKey is OBRKOYNVXRUADL-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8ClNO2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3H2,(H,8,9)/t4-/m0/s1.
What are the key properties of (2S)-1-chloropyrrolidine-2-carboxylic acid?
(2S)-1-chloropyrrolidine-2-carboxylic acid has a molecular weight of 149.58 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25009763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).